Understanding traditional Chinese medicine anti-inflammatory herbal   formulae by simulating their regulatory functions in the human   arachidonic acid metabolic network

doi:10.1039/c3mb25605g

CORC > 北京大学 > 化学与分子工程学院

	Understanding traditional Chinese medicine anti-inflammatory herbal formulae by simulating their regulatory functions in the human arachidonic acid metabolic network
	Gu, Shuo ; Yin, Ning ; Pei, Jianfeng ; Lai, Luhua
刊名	分子生物系统
	2013
关键词	BINDING FREE-ENERGY CRYSTAL-STRUCTURE DRUG DISCOVERY INHIBITORS DOCKING DESIGN TARGET VALIDATION SYNTHASE-1 MECHANISM
DOI	10.1039/c3mb25605g
英文摘要	Through history, traditional Chinese medicine (TCM) has adopted oriental philosophical practices of drug combination and interaction to address human diseases. To investigate this from a systems biology point of view, we analysed 28 TCM herbs for their anti-inflammatory function, using molecular docking and arachidonic acid (AA) metabolic network simulation. The inhibition potential of each herb toward five essential enzymes as well as their possible side effects were examined. Three commonly prescribed anti-inflammatory formulae were simulated to discover the combinatorial properties of each contained herb in regulating the whole metabolic network. We discovered that different ingredients of a formula tend to inhibit different targets, which almost covered all the targets in the whole network. We also found that herbal combinations could achieve the same therapeutic effect at lower doses compared with individual usage. New herbal combinations were also predicted based on the inhibition potentials and two types of synergistic drug combinations of TCM theory were discussed from the perspective of systems biology. Using this combined approach of molecular docking and network simulation, we were able to computationally elucidate the combinatorial effects of TCM to intervene disease networks. We expect novel TCM formulae or modern drug combinations to be developed based on this research.; Biochemistry & Molecular Biology; SCI(E); PubMed; 4; ARTICLE; 7; 1931-1938; 9
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/149798]
专题	化学与分子工程学院生命科学学院
推荐引用方式 GB/T 7714	Gu, Shuo,Yin, Ning,Pei, Jianfeng,et al. Understanding traditional Chinese medicine anti-inflammatory herbal formulae by simulating their regulatory functions in the human arachidonic acid metabolic network[J]. 分子生物系统,2013.
APA	Gu, Shuo,Yin, Ning,Pei, Jianfeng,&Lai, Luhua.(2013).Understanding traditional Chinese medicine anti-inflammatory herbal formulae by simulating their regulatory functions in the human arachidonic acid metabolic network.分子生物系统.
MLA	Gu, Shuo,et al."Understanding traditional Chinese medicine anti-inflammatory herbal formulae by simulating their regulatory functions in the human arachidonic acid metabolic network".分子生物系统 (2013).